Crystallography Open Database

Information card for entry 1502297

Preview

Coordinates	1502297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 Cl N2 O3 S
Calculated formula	C37 H33 Cl N2 O2 S
SMILES	Clc1cc(ccc1)[C@]1(NS(=O)C(C)(C)C)c2ccccc2N(C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Highly functional group compatible Rh-catalyzed addition of arylboroxines to activated N-tert-butanesulfinyl ketimines.
Authors of publication	Jung, Hyung Hoon; Buesking, Andrew W.; Ellman, Jonathan A.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	3912 - 3915
a	9.892 ± 0.002 Å
b	11.591 ± 0.002 Å
c	14.767 ± 0.003 Å
α	90°
β	98.618 ± 0.005°
γ	90°
Cell volume	1674 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502297.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502297.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502297.cif
35600	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502297 via cif-deposit CGI script.	1502297.cif